GENERAL INFO

Title: 000068489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -726.378193774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5250 1.0340 -2.9621 3.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6543 -79.8257 -88.6024 -0.6938 7.6414 0.8728

JOB |

Energies

Energy Value Units
SCF Done: -726.378225892 Eh
Zero-point correction 0.207327 Eh
Thermal correction to Energy 0.222646 Eh
Thermal correction to Enthalpy 0.223590 Eh
Thermal correction to Gibbs Free Energy 0.162068 Eh
Sum of electronic and zero-point Energies -726.170898 Eh
Sum of electronic and thermal Energies -726.155580 Eh
Sum of electronic and thermal Enthalpies -726.154636 Eh
Sum of electronic and thermal Free Energies -726.216158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7818 -1.8755 2.4478 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1005 -80.1151 -87.6927 3.3762 -6.7630 2.3200

Report data Creative Commons License
This HTML file Creative Commons License